data_A1AUM
# 
_chem_comp.id                                    A1AUM 
_chem_comp.name                                  "1'-acetyl-1',4'-dihydro-3'H-spiro[cyclopentane-1,2'-quinoxalin]-3'-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2025-09-26 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        244.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9C5U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AUM N1  N1  N 0 1 N N N N N N 127.275 119.521 175.835 0.903  2.006  -0.513 N1  A1AUM 1  
A1AUM C4  C1  C 0 1 Y N N N N N 131.271 119.910 174.707 3.333  -1.194 0.610  C4  A1AUM 2  
A1AUM C5  C2  C 0 1 Y N N N N N 130.524 121.035 174.999 3.877  0.068  0.454  C5  A1AUM 3  
A1AUM C6  C3  C 0 1 Y N N N N N 129.195 120.919 175.370 3.077  1.133  0.086  C6  A1AUM 4  
A1AUM C7  C4  C 0 1 Y N N N N N 128.607 119.659 175.449 1.722  0.938  -0.132 C7  A1AUM 5  
A1AUM C8  C5  C 0 1 N N N N N N 126.690 118.366 176.203 -0.441 1.892  -0.466 C8  A1AUM 6  
A1AUM C10 C6  C 0 1 N N N N N N 128.172 116.886 177.576 -1.423 0.762  1.529  C10 A1AUM 7  
A1AUM C13 C7  C 0 1 N N N N N N 126.733 115.905 175.801 -2.446 0.402  -0.639 C13 A1AUM 8  
A1AUM N   N2  N 0 1 N N N N N N 128.726 117.256 175.229 -0.201 -0.515 -0.190 N   A1AUM 9  
A1AUM C   C8  C 0 1 N N N N N N 128.801 116.265 172.998 0.228  -2.746 -1.169 C   A1AUM 10 
A1AUM O   O1  O 0 1 N N N N N N 129.665 115.188 174.962 -1.880 -1.935 -0.484 O   A1AUM 11 
A1AUM C1  C9  C 0 1 N N N N N N 129.107 116.163 174.481 -0.694 -1.704 -0.590 C1  A1AUM 12 
A1AUM C11 C10 C 0 1 N N N N N N 127.358 115.722 178.120 -2.568 -0.252 1.743  C11 A1AUM 13 
A1AUM C12 C11 C 0 1 N N N N N N 126.990 114.904 176.922 -3.218 -0.480 0.366  C12 A1AUM 14 
A1AUM C2  C12 C 0 1 Y N N N N N 129.366 118.521 175.149 1.176  -0.337 0.027  C2  A1AUM 15 
A1AUM C3  C13 C 0 1 Y N N N N N 130.701 118.650 174.780 1.981  -1.399 0.397  C3  A1AUM 16 
A1AUM C9  C14 C 0 1 N N N N N N 127.587 117.127 176.177 -1.078 0.630  0.033  C9  A1AUM 17 
A1AUM O1  O2  O 0 1 N N N N N N 125.513 118.327 176.534 -1.137 2.816  -0.829 O1  A1AUM 18 
A1AUM H1  H1  H 0 1 N N N N N N 126.709 120.345 175.839 1.304  2.838  -0.811 H1  A1AUM 19 
A1AUM H2  H2  H 0 1 N N N N N N 132.307 120.014 174.420 3.964  -2.021 0.899  H2  A1AUM 20 
A1AUM H3  H3  H 0 1 N N N N N N 130.980 122.012 174.937 4.932  0.222  0.625  H3  A1AUM 21 
A1AUM H4  H4  H 0 1 N N N N N N 128.617 121.802 175.597 3.508  2.116  -0.035 H4  A1AUM 22 
A1AUM H5  H5  H 0 1 N N N N N N 129.238 116.622 177.514 -1.762 1.773  1.755  H5  A1AUM 23 
A1AUM H6  H6  H 0 1 N N N N N N 128.051 117.777 178.209 -0.562 0.500  2.144  H6  A1AUM 24 
A1AUM H7  H7  H 0 1 N N N N N N 125.667 116.174 175.756 -2.323 -0.119 -1.588 H7  A1AUM 25 
A1AUM H8  H8  H 0 1 N N N N N N 127.049 115.493 174.831 -2.961 1.351  -0.788 H8  A1AUM 26 
A1AUM H9  H9  H 0 1 N N N N N N 129.155 115.357 172.487 -0.154 -3.072 -2.137 H9  A1AUM 27 
A1AUM H10 H10 H 0 1 N N N N N N 127.715 116.367 172.854 1.223  -2.319 -1.297 H10 A1AUM 28 
A1AUM H11 H11 H 0 1 N N N N N N 129.311 117.145 172.578 0.282  -3.599 -0.494 H11 A1AUM 29 
A1AUM H12 H12 H 0 1 N N N N N N 126.454 116.088 178.629 -2.169 -1.190 2.127  H12 A1AUM 30 
A1AUM H13 H13 H 0 1 N N N N N N 127.959 115.127 178.823 -3.301 0.155  2.439  H13 A1AUM 31 
A1AUM H14 H14 H 0 1 N N N N N N 126.084 114.314 177.124 -4.266 -0.184 0.394  H14 A1AUM 32 
A1AUM H15 H15 H 0 1 N N N N N N 127.815 114.228 176.651 -3.133 -1.530 0.083  H15 A1AUM 33 
A1AUM H16 H16 H 0 1 N N N N N N 131.289 117.773 174.552 1.557  -2.385 0.518  H16 A1AUM 34 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AUM C   C1  SING N N 1  
A1AUM C1  O   DOUB N N 2  
A1AUM C1  N   SING N N 3  
A1AUM C4  C3  DOUB Y N 4  
A1AUM C4  C5  SING Y N 5  
A1AUM C3  C2  SING Y N 6  
A1AUM C5  C6  DOUB Y N 7  
A1AUM C2  N   SING N N 8  
A1AUM C2  C7  DOUB Y N 9  
A1AUM N   C9  SING N N 10 
A1AUM C6  C7  SING Y N 11 
A1AUM C7  N1  SING N N 12 
A1AUM C13 C9  SING N N 13 
A1AUM C13 C12 SING N N 14 
A1AUM N1  C8  SING N N 15 
A1AUM C9  C8  SING N N 16 
A1AUM C9  C10 SING N N 17 
A1AUM C8  O1  DOUB N N 18 
A1AUM C12 C11 SING N N 19 
A1AUM C10 C11 SING N N 20 
A1AUM N1  H1  SING N N 21 
A1AUM C4  H2  SING N N 22 
A1AUM C5  H3  SING N N 23 
A1AUM C6  H4  SING N N 24 
A1AUM C10 H5  SING N N 25 
A1AUM C10 H6  SING N N 26 
A1AUM C13 H7  SING N N 27 
A1AUM C13 H8  SING N N 28 
A1AUM C   H9  SING N N 29 
A1AUM C   H10 SING N N 30 
A1AUM C   H11 SING N N 31 
A1AUM C11 H12 SING N N 32 
A1AUM C11 H13 SING N N 33 
A1AUM C12 H14 SING N N 34 
A1AUM C12 H15 SING N N 35 
A1AUM C3  H16 SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AUM SMILES           ACDLabs              12.01 "CC(=O)N1c2ccccc2NC(=O)C21CCCC2"                                                                               
A1AUM InChI            InChI                1.06  "InChI=1S/C14H16N2O2/c1-10(17)16-12-7-3-2-6-11(12)15-13(18)14(16)8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,18)" 
A1AUM InChIKey         InChI                1.06  BKKRWWKJFGAWGO-UHFFFAOYSA-N                                                                                    
A1AUM SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1c2ccccc2NC(=O)C13CCCC3"                                                                               
A1AUM SMILES           CACTVS               3.385 "CC(=O)N1c2ccccc2NC(=O)C13CCCC3"                                                                               
A1AUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccccc2NC(=O)C13CCCC3"                                                                               
A1AUM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccccc2NC(=O)C13CCCC3"                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AUM "SYSTEMATIC NAME" ACDLabs              12.01 "1'-acetyl-1',4'-dihydro-3'H-spiro[cyclopentane-1,2'-quinoxalin]-3'-one" 
A1AUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-ethanoylspiro[1~{H}-quinoxaline-3,1'-cyclopentane]-2-one"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUM "Create component" 2024-06-07 RCSB 
A1AUM "Initial release"  2025-10-01 RCSB 
# 
